FMO DATABASE

FMODB ID: 49GMN

Calculation Name: 4AKF-A-Xray372

Preferred Name:

Target Type:

Ligand Name:

ligand 3-letter code:

PDB ID: 4AKF

Chain ID: A

ChEMBL ID:

UniProt ID: Q5ZRP9

Base Structure: X-ray

Registration Date: 2023-06-26

Reference: C. Watanabe, N. Tani, K. Kamisaka, T. Honma et al., Interaction energy analysis of Apo structure dataset on FMODB, To be published.

DOI:

IFIE MAP

IFIE Diagram

Modeling method

Optimization	MOE:Amber10:EHT
Restraint	OptHSide
Protonation	MOE:Protonate 3D
Complement	MOE:Structure Preparation
Water	No
Procedure	Auto-FMO protocol ver. 2.20220422

FMO calculation

FMO method	FMO2-MP2/6-31G(d)
Fragmentation	Auto
Number of fragment	560
LigandCharge
Software	ABINIT-MP - Open Ver. 1 Rev. 22 / 20200603(SMP)

Total energy (hartree)

FMO2-HF: Electronic energy	-11128857.839661
FMO2-HF: Nuclear repulsion	10909772.885649
FMO2-HF: Total energy	-219084.954011
FMO2-MP2: Total energy	-219723.551346

3D Structure

Snapshot

Ligand structure

Ligand Interaction

Ligand binding energy

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
N/A	N/A	N/A	N/A	N/A	N/A

Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)

Summations of interaction energy for fragment #1(A:-1:GLY)

IFIE [kcal/mol]	PIEDA [kcal/mol]				Charge transfer value [e]
IFIE SUMIFIE SUM at MP2 level.	ESElectro static interaction energy.	EXExchange-repulsion energy.	CT+mixCharge transfer and mixing terms energy.	DI(MP2)Dispersion energy.	q(I=>J)Charge transfer value from I to J fragments.
-12.977	-11.574	15.762	-9.622	-7.543	-0.047

Interaction energy analysis for fragmet #1(A:-1:GLY)

Snapshot

IFIE Diagram

Base fragment(s) of PIEDA/IFIE

Single fragment	Multi fragments
	Fragment list

Charge [e] FCHARGE : 0 / q_Mulliken : 0.021 / q_NPA : 0.019

Distance from base fragment(s) [Å]

Dist

Interaction energy by IFIE and PIEDA
[kcal/mol]

| Total | > | ES | > | EX | >
| CT+mix | > | DI(MP2) | >

Fragment charge [e]

FCHARGE q_Mulliken
q_NPA q(I=>J)

Residue

Res # RES

Sort

Graph Options

X Axis Label
Y Axis Max Y Axis Min
Display ES EX CT+mix DI(MP2)

frag_NumFragment number.	ChainChain species.	Res #Residue number.	RES3-letter code of amino acid residue, ligand and solvent molecule.	FCHARGEFormal charge [e].	q_MullikenFragment charge evaluated by Mulliken charge [e].	q_NPAFragment charge evaluated by natural population analysis(NPA) charge [e].	DISTDistance from Ligand [Å].	TotalIFIE at MP2 level [kcal/mol].	ESElectro static interaction energy by PIEDA [kcal/mol].	EXExchange-repulsion energy by PIEDA [kcal/mol].	CT+mixCharge transfer and mixing terms energy by PIEDA [kcal/mol].	DI(MP2)Dispersion energy by PIEDA [kcal/mol].	q(I=>J)Charge transfer value from I to J fragmens [e].
3	A	1	MET	0	0.021	0.019	3.806	-1.004	0.378	-0.016	-0.706	-0.660	0.003
4	A	2	LYS	1	0.967	0.989	6.840	0.455	0.455	0.000	0.000	0.000	0.000
5	A	3	LEU	0	0.004	-0.005	9.626	0.106	0.106	0.000	0.000	0.000	0.000
6	A	4	ALA	0	-0.027	-0.019	8.475	0.101	0.101	0.000	0.000	0.000	0.000
7	A	5	GLU	-1	-0.929	-0.978	9.940	-0.263	-0.263	0.000	0.000	0.000	0.000
8	A	6	ILE	0	-0.049	-0.018	12.228	0.023	0.023	0.000	0.000	0.000	0.000
9	A	7	MET	0	-0.073	-0.022	11.968	0.035	0.035	0.000	0.000	0.000	0.000
10	A	8	THR	0	0.027	0.015	16.185	-0.004	-0.004	0.000	0.000	0.000	0.000
11	A	9	LYS	1	0.955	0.974	17.362	-0.176	-0.176	0.000	0.000	0.000	0.000
12	A	10	SER	0	0.043	0.030	11.993	0.019	0.019	0.000	0.000	0.000	0.000
13	A	11	ARG	1	0.934	0.959	12.227	-0.580	-0.580	0.000	0.000	0.000	0.000
14	A	12	LYS	1	0.954	0.968	9.041	-0.034	-0.034	0.000	0.000	0.000	0.000
15	A	13	LEU	0	0.052	0.038	5.829	-0.192	-0.192	0.000	0.000	0.000	0.000
16	A	14	LYS	1	0.856	0.930	6.959	-0.764	-0.764	0.000	0.000	0.000	0.000
17	A	15	ARG	1	0.820	0.904	2.277	-0.727	0.360	1.150	-0.873	-1.363	0.011
18	A	16	ASN	0	-0.048	-0.038	4.376	-0.434	-0.393	-0.001	-0.014	-0.026	0.000
19	A	17	LEU	0	0.003	-0.006	5.153	-0.354	-0.354	0.000	0.000	0.000	0.000
20	A	18	LEU	0	-0.015	-0.016	8.188	-0.012	-0.012	0.000	0.000	0.000	0.000
21	A	19	GLU	-1	-0.919	-0.955	11.453	0.003	0.003	0.000	0.000	0.000	0.000
22	A	20	ILE	0	-0.012	0.007	14.111	-0.019	-0.019	0.000	0.000	0.000	0.000
23	A	21	SER	0	0.018	0.003	17.330	0.014	0.014	0.000	0.000	0.000	0.000
24	A	22	LYS	1	0.885	0.931	20.154	-0.060	-0.060	0.000	0.000	0.000	0.000
25	A	23	THR	0	-0.066	-0.033	23.921	0.000	0.000	0.000	0.000	0.000	0.000
26	A	24	GLU	-1	-0.916	-0.958	26.204	0.015	0.015	0.000	0.000	0.000	0.000
27	A	25	ALA	0	-0.051	-0.037	29.290	0.001	0.001	0.000	0.000	0.000	0.000
28	A	26	GLY	0	-0.009	0.000	29.273	0.000	0.000	0.000	0.000	0.000	0.000
29	A	27	GLN	0	-0.077	-0.031	27.251	-0.001	-0.001	0.000	0.000	0.000	0.000
30	A	28	TYR	0	0.018	-0.027	22.525	0.002	0.002	0.000	0.000	0.000	0.000
31	A	29	SER	0	-0.068	-0.034	20.558	-0.010	-0.010	0.000	0.000	0.000	0.000
32	A	30	VAL	0	0.014	0.004	16.333	0.011	0.011	0.000	0.000	0.000	0.000
33	A	31	SER	0	-0.003	0.002	15.825	-0.017	-0.017	0.000	0.000	0.000	0.000
34	A	32	ALA	0	0.012	0.004	12.894	0.005	0.005	0.000	0.000	0.000	0.000
35	A	33	PRO	0	-0.005	0.012	8.372	0.042	0.042	0.000	0.000	0.000	0.000
36	A	34	GLU	-1	-0.837	-0.920	10.286	-0.157	-0.157	0.000	0.000	0.000	0.000
37	A	35	HIS	0	-0.037	-0.032	9.382	-0.067	-0.067	0.000	0.000	0.000	0.000
38	A	36	LYS	1	0.949	0.987	5.978	0.656	0.656	0.000	0.000	0.000	0.000
39	A	37	GLY	0	0.005	0.007	9.315	0.061	0.061	0.000	0.000	0.000	0.000
40	A	38	LEU	0	-0.020	-0.013	10.631	0.022	0.022	0.000	0.000	0.000	0.000
41	A	39	VAL	0	0.014	-0.004	12.360	0.009	0.009	0.000	0.000	0.000	0.000
42	A	40	LEU	0	-0.050	-0.018	15.161	0.020	0.020	0.000	0.000	0.000	0.000
43	A	41	SER	0	0.031	-0.004	18.965	0.002	0.002	0.000	0.000	0.000	0.000
44	A	42	GLY	0	0.007	0.015	20.353	0.012	0.012	0.000	0.000	0.000	0.000
45	A	43	GLY	0	0.044	0.018	23.626	-0.001	-0.001	0.000	0.000	0.000	0.000
46	A	44	GLY	0	0.016	0.006	26.988	0.008	0.008	0.000	0.000	0.000	0.000
47	A	45	ALA	0	-0.011	-0.008	28.800	-0.004	-0.004	0.000	0.000	0.000	0.000
48	A	46	LYN	0	0.018	0.037	28.444	0.005	0.005	0.000	0.000	0.000	0.000
49	A	47	GLY	0	0.032	-0.001	26.908	-0.004	-0.004	0.000	0.000	0.000	0.000
50	A	48	ILE	0	-0.042	-0.023	27.882	0.001	0.001	0.000	0.000	0.000	0.000
51	A	49	SER	0	0.021	0.002	27.461	0.000	0.000	0.000	0.000	0.000	0.000
52	A	50	TYR	0	-0.008	-0.029	22.996	0.001	0.001	0.000	0.000	0.000	0.000
53	A	51	LEU	0	0.040	0.034	25.136	-0.004	-0.004	0.000	0.000	0.000	0.000
54	A	52	GLY	0	0.017	-0.001	27.155	0.002	0.002	0.000	0.000	0.000	0.000
55	A	53	MET	0	-0.022	0.001	21.144	-0.002	-0.002	0.000	0.000	0.000	0.000
56	A	54	ILE	0	0.046	0.012	22.250	-0.005	-0.005	0.000	0.000	0.000	0.000
57	A	55	GLN	0	-0.047	-0.027	23.644	0.004	0.004	0.000	0.000	0.000	0.000
58	A	56	ALA	0	0.011	0.012	23.668	0.004	0.004	0.000	0.000	0.000	0.000
59	A	57	LEU	0	0.009	0.001	17.893	0.002	0.002	0.000	0.000	0.000	0.000
60	A	58	GLN	0	0.004	-0.001	21.120	-0.003	-0.003	0.000	0.000	0.000	0.000
61	A	59	GLU	-1	-0.896	-0.921	23.396	-0.062	-0.062	0.000	0.000	0.000	0.000
62	A	60	ARG	1	0.809	0.891	20.930	0.090	0.090	0.000	0.000	0.000	0.000
63	A	61	GLY	0	0.015	0.012	20.453	-0.002	-0.002	0.000	0.000	0.000	0.000
64	A	62	LYS	1	0.870	0.925	14.165	0.194	0.194	0.000	0.000	0.000	0.000
65	A	63	ILE	0	0.014	0.006	15.811	-0.022	-0.022	0.000	0.000	0.000	0.000
66	A	64	LYS	1	0.942	0.972	16.395	0.025	0.025	0.000	0.000	0.000	0.000
67	A	65	ASN	0	-0.011	-0.021	12.919	0.020	0.020	0.000	0.000	0.000	0.000
68	A	66	LEU	0	-0.047	0.003	11.926	-0.036	-0.036	0.000	0.000	0.000	0.000
69	A	67	THR	0	-0.005	-0.017	9.097	0.034	0.034	0.000	0.000	0.000	0.000
70	A	68	HIS	0	-0.003	0.013	8.427	-0.014	-0.014	0.000	0.000	0.000	0.000
71	A	69	VAL	0	0.002	0.008	11.698	-0.001	-0.001	0.000	0.000	0.000	0.000
72	A	70	SER	0	0.010	0.008	13.544	0.023	0.023	0.000	0.000	0.000	0.000
73	A	71	GLY	0	0.036	0.010	15.513	0.002	0.002	0.000	0.000	0.000	0.000
74	A	72	ALA	0	0.043	0.016	18.888	0.003	0.003	0.000	0.000	0.000	0.000
75	A	73	SER	0	-0.005	-0.027	21.804	0.005	0.005	0.000	0.000	0.000	0.000
76	A	74	ALA	0	0.000	0.004	25.111	-0.002	-0.002	0.000	0.000	0.000	0.000
77	A	75	GLY	0	0.013	0.001	22.039	0.002	0.002	0.000	0.000	0.000	0.000
78	A	76	ALA	0	0.002	0.006	21.340	-0.008	-0.008	0.000	0.000	0.000	0.000
79	A	77	MET	0	0.010	0.018	22.412	0.003	0.003	0.000	0.000	0.000	0.000
80	A	78	THR	0	0.013	0.012	22.922	0.004	0.004	0.000	0.000	0.000	0.000
81	A	79	ALA	0	0.028	0.012	18.867	0.001	0.001	0.000	0.000	0.000	0.000
82	A	80	SER	0	-0.035	-0.021	20.213	0.003	0.003	0.000	0.000	0.000	0.000
83	A	81	ILE	0	-0.016	-0.022	22.085	0.007	0.007	0.000	0.000	0.000	0.000
84	A	82	LEU	0	-0.006	-0.007	19.372	0.006	0.006	0.000	0.000	0.000	0.000
85	A	83	ALA	0	0.021	0.006	18.463	0.005	0.005	0.000	0.000	0.000	0.000
86	A	84	VAL	0	-0.047	-0.010	19.644	0.007	0.007	0.000	0.000	0.000	0.000
87	A	85	GLY	0	0.097	0.031	21.648	0.012	0.012	0.000	0.000	0.000	0.000
88	A	86	MET	0	-0.083	-0.012	22.986	0.010	0.010	0.000	0.000	0.000	0.000
89	A	87	ASP	-1	-0.787	-0.888	24.817	-0.062	-0.062	0.000	0.000	0.000	0.000
90	A	88	ILE	0	0.055	0.012	23.605	0.002	0.002	0.000	0.000	0.000	0.000
91	A	89	LYS	1	0.858	0.934	27.552	0.047	0.047	0.000	0.000	0.000	0.000
92	A	90	ASP	-1	-0.822	-0.931	30.505	-0.049	-0.049	0.000	0.000	0.000	0.000
93	A	91	ILE	0	0.007	-0.001	24.631	0.000	0.000	0.000	0.000	0.000	0.000
94	A	92	LYS	1	0.776	0.874	28.868	0.054	0.054	0.000	0.000	0.000	0.000
95	A	93	LYS	1	0.771	0.859	31.066	0.046	0.046	0.000	0.000	0.000	0.000
96	A	94	LEU	0	0.003	0.001	29.893	0.002	0.002	0.000	0.000	0.000	0.000
97	A	95	ILE	0	-0.001	0.006	27.076	0.002	0.002	0.000	0.000	0.000	0.000
98	A	96	GLU	-1	-0.909	-0.932	31.623	-0.056	-0.056	0.000	0.000	0.000	0.000
99	A	97	GLY	0	0.032	0.007	34.928	0.003	0.003	0.000	0.000	0.000	0.000
100	A	98	LEU	0	-0.011	0.004	32.429	0.003	0.003	0.000	0.000	0.000	0.000
101	A	99	ASP	-1	-0.792	-0.871	36.585	-0.046	-0.046	0.000	0.000	0.000	0.000
102	A	100	ILE	0	-0.001	-0.039	34.301	0.000	0.000	0.000	0.000	0.000	0.000
103	A	101	THR	0	-0.010	-0.024	37.284	-0.001	-0.001	0.000	0.000	0.000	0.000
104	A	102	LYS	1	0.757	0.885	40.732	0.041	0.041	0.000	0.000	0.000	0.000
105	A	103	LEU	0	-0.055	-0.006	33.551	0.001	0.001	0.000	0.000	0.000	0.000
106	A	104	LEU	0	-0.026	-0.014	36.564	-0.001	-0.001	0.000	0.000	0.000	0.000
107	A	105	ASP	-1	-0.804	-0.887	39.246	-0.049	-0.049	0.000	0.000	0.000	0.000
108	A	106	ASN	0	0.050	0.008	41.639	-0.001	-0.001	0.000	0.000	0.000	0.000
109	A	107	SER	0	-0.073	-0.029	42.429	0.002	0.002	0.000	0.000	0.000	0.000
110	A	108	GLY	0	-0.004	0.008	41.971	0.000	0.000	0.000	0.000	0.000	0.000
111	A	109	VAL	0	0.006	-0.015	42.842	0.003	0.003	0.000	0.000	0.000	0.000
112	A	110	GLY	0	-0.016	-0.008	43.556	-0.002	-0.002	0.000	0.000	0.000	0.000
113	A	111	PHE	0	-0.053	-0.028	44.429	-0.001	-0.001	0.000	0.000	0.000	0.000
114	A	112	ARG	1	0.932	0.976	36.793	0.058	0.058	0.000	0.000	0.000	0.000
115	A	113	ALA	0	0.028	0.041	38.050	0.002	0.002	0.000	0.000	0.000	0.000
116	A	114	ARG	1	0.816	0.843	38.597	0.043	0.043	0.000	0.000	0.000	0.000
117	A	115	GLY	0	0.008	0.008	35.254	-0.002	-0.002	0.000	0.000	0.000	0.000
118	A	116	ASP	-1	-0.824	-0.885	34.918	-0.051	-0.051	0.000	0.000	0.000	0.000
119	A	117	ARG	1	0.893	0.940	36.348	0.044	0.044	0.000	0.000	0.000	0.000
120	A	118	PHE	0	0.043	0.014	29.538	0.000	0.000	0.000	0.000	0.000	0.000
121	A	119	ARG	1	0.903	0.926	31.670	0.055	0.055	0.000	0.000	0.000	0.000
122	A	120	ASN	0	-0.004	-0.009	32.547	-0.001	-0.001	0.000	0.000	0.000	0.000
123	A	121	ILE	0	-0.014	-0.004	33.746	0.002	0.002	0.000	0.000	0.000	0.000
124	A	122	LEU	0	-0.005	-0.002	28.156	0.000	0.000	0.000	0.000	0.000	0.000
125	A	123	ASP	-1	-0.802	-0.879	30.407	-0.064	-0.064	0.000	0.000	0.000	0.000
126	A	124	VAL	0	-0.015	-0.014	31.700	0.002	0.002	0.000	0.000	0.000	0.000
127	A	125	ILE	0	0.012	0.007	28.930	0.002	0.002	0.000	0.000	0.000	0.000
128	A	126	TYR	0	0.014	-0.019	25.322	0.002	0.002	0.000	0.000	0.000	0.000
129	A	127	MET	0	0.016	0.011	28.679	0.003	0.003	0.000	0.000	0.000	0.000
130	A	128	MET	0	-0.041	0.028	31.305	0.003	0.003	0.000	0.000	0.000	0.000
131	A	129	GLN	0	0.001	-0.032	27.011	0.004	0.004	0.000	0.000	0.000	0.000
132	A	130	MET	0	0.011	0.004	24.724	0.000	0.000	0.000	0.000	0.000	0.000
133	A	131	LYS	1	0.825	0.900	28.379	0.034	0.034	0.000	0.000	0.000	0.000
134	A	132	LYS	1	0.878	0.935	30.786	0.045	0.045	0.000	0.000	0.000	0.000
135	A	133	HIS	0	-0.020	0.005	25.122	0.009	0.009	0.000	0.000	0.000	0.000
136	A	134	LEU	0	0.008	0.006	28.516	0.005	0.005	0.000	0.000	0.000	0.000
137	A	135	GLU	-1	-0.923	-0.973	29.936	-0.023	-0.023	0.000	0.000	0.000	0.000
138	A	136	SER	0	-0.061	-0.024	28.638	0.002	0.002	0.000	0.000	0.000	0.000
139	A	137	VAL	0	-0.059	-0.018	27.719	0.003	0.003	0.000	0.000	0.000	0.000
140	A	138	GLN	0	-0.014	-0.009	29.375	0.003	0.003	0.000	0.000	0.000	0.000
141	A	139	GLN	0	0.016	-0.009	32.385	-0.001	-0.001	0.000	0.000	0.000	0.000
142	A	140	PRO	0	-0.038	-0.025	31.901	-0.001	-0.001	0.000	0.000	0.000	0.000
143	A	141	ILE	0	0.034	0.043	30.383	-0.001	-0.001	0.000	0.000	0.000	0.000
144	A	142	PRO	0	-0.013	-0.029	29.237	0.000	0.000	0.000	0.000	0.000	0.000
145	A	143	PRO	0	0.047	0.031	27.232	-0.001	-0.001	0.000	0.000	0.000	0.000
146	A	144	GLU	-1	-0.915	-0.936	26.493	-0.008	-0.008	0.000	0.000	0.000	0.000
147	A	145	GLN	0	0.002	-0.047	23.371	-0.010	-0.010	0.000	0.000	0.000	0.000
148	A	146	GLN	0	-0.029	-0.015	27.867	-0.006	-0.006	0.000	0.000	0.000	0.000
149	A	147	MET	0	0.003	0.007	29.286	-0.002	-0.002	0.000	0.000	0.000	0.000
150	A	148	ASN	0	0.023	0.006	24.022	-0.007	-0.007	0.000	0.000	0.000	0.000
151	A	149	TYR	0	0.057	0.018	28.159	-0.004	-0.004	0.000	0.000	0.000	0.000
152	A	150	GLY	0	0.011	0.015	30.274	-0.002	-0.002	0.000	0.000	0.000	0.000
153	A	151	ILE	0	0.012	0.009	28.869	-0.002	-0.002	0.000	0.000	0.000	0.000
154	A	152	LEU	0	0.011	0.006	26.079	-0.002	-0.002	0.000	0.000	0.000	0.000
155	A	153	LYS	1	0.908	0.957	30.382	0.023	0.023	0.000	0.000	0.000	0.000
156	A	154	GLN	0	-0.034	-0.017	33.787	0.001	0.001	0.000	0.000	0.000	0.000
157	A	155	LYS	1	0.784	0.902	27.972	0.055	0.055	0.000	0.000	0.000	0.000
158	A	156	ILE	0	-0.008	-0.009	30.616	-0.001	-0.001	0.000	0.000	0.000	0.000
159	A	157	ALA	0	0.033	0.029	34.398	0.001	0.001	0.000	0.000	0.000	0.000
160	A	158	LEU	0	-0.020	-0.013	36.236	0.000	0.000	0.000	0.000	0.000	0.000
161	A	159	TYR	0	-0.058	-0.068	31.365	0.000	0.000	0.000	0.000	0.000	0.000
162	A	160	GLU	-1	-0.757	-0.866	37.264	-0.031	-0.031	0.000	0.000	0.000	0.000
163	A	161	ASP	-1	-0.900	-0.915	39.816	-0.024	-0.024	0.000	0.000	0.000	0.000
164	A	162	LYS	1	0.780	0.873	39.942	0.034	0.034	0.000	0.000	0.000	0.000
165	A	163	LEU	0	0.012	-0.002	37.721	0.000	0.000	0.000	0.000	0.000	0.000
166	A	164	SER	0	0.035	0.005	42.204	0.001	0.001	0.000	0.000	0.000	0.000
167	A	165	ARG	1	0.896	0.961	44.995	0.026	0.026	0.000	0.000	0.000	0.000
168	A	166	ALA	0	-0.056	-0.018	44.509	0.001	0.001	0.000	0.000	0.000	0.000
169	A	167	GLY	0	-0.044	-0.028	46.591	0.000	0.000	0.000	0.000	0.000	0.000
170	A	168	ILE	0	-0.083	-0.038	41.445	0.000	0.000	0.000	0.000	0.000	0.000
171	A	169	VAL	0	0.014	-0.002	42.264	0.000	0.000	0.000	0.000	0.000	0.000
172	A	170	ILE	0	-0.016	-0.012	36.316	-0.001	-0.001	0.000	0.000	0.000	0.000
173	A	171	ASN	0	-0.033	-0.016	38.120	0.001	0.001	0.000	0.000	0.000	0.000
174	A	172	ASN	0	-0.066	-0.076	35.705	-0.002	-0.002	0.000	0.000	0.000	0.000
175	A	173	VAL	0	0.112	0.053	32.401	0.000	0.000	0.000	0.000	0.000	0.000
176	A	174	ASP	-1	-0.830	-0.895	35.409	-0.042	-0.042	0.000	0.000	0.000	0.000
177	A	175	ASP	-1	-0.808	-0.874	39.010	-0.034	-0.034	0.000	0.000	0.000	0.000
178	A	176	ILE	0	0.009	0.006	33.949	0.000	0.000	0.000	0.000	0.000	0.000
179	A	177	ILE	0	0.016	0.007	35.721	0.001	0.001	0.000	0.000	0.000	0.000
180	A	178	ASN	0	-0.012	-0.017	38.695	0.000	0.000	0.000	0.000	0.000	0.000
181	A	179	LEU	0	0.037	0.035	39.375	0.001	0.001	0.000	0.000	0.000	0.000
182	A	180	THR	0	-0.057	-0.051	37.469	0.000	0.000	0.000	0.000	0.000	0.000
183	A	181	LYS	1	0.877	0.948	40.880	0.040	0.040	0.000	0.000	0.000	0.000
184	A	182	SER	0	-0.030	-0.036	44.066	0.001	0.001	0.000	0.000	0.000	0.000
185	A	183	VAL	0	0.060	0.012	45.068	-0.001	-0.001	0.000	0.000	0.000	0.000
186	A	184	LYS	1	0.973	0.989	46.706	0.027	0.027	0.000	0.000	0.000	0.000
187	A	185	ASP	-1	-0.799	-0.867	45.297	-0.031	-0.031	0.000	0.000	0.000	0.000
188	A	186	LEU	0	0.030	0.028	40.256	-0.001	-0.001	0.000	0.000	0.000	0.000
189	A	187	GLU	-1	-0.931	-0.968	42.935	-0.035	-0.035	0.000	0.000	0.000	0.000
190	A	188	LYS	1	0.808	0.906	45.319	0.029	0.029	0.000	0.000	0.000	0.000
191	A	189	LEU	0	0.022	0.015	37.737	0.000	0.000	0.000	0.000	0.000	0.000
192	A	190	ASP	-1	-0.748	-0.856	40.165	-0.046	-0.046	0.000	0.000	0.000	0.000
193	A	191	LYS	1	0.908	0.961	41.649	0.028	0.028	0.000	0.000	0.000	0.000
194	A	192	ALA	0	-0.002	0.004	42.129	0.001	0.001	0.000	0.000	0.000	0.000
195	A	193	LEU	0	0.074	0.038	35.937	0.001	0.001	0.000	0.000	0.000	0.000
196	A	194	ASN	0	-0.052	-0.035	38.407	-0.004	-0.004	0.000	0.000	0.000	0.000
197	A	195	SER	0	-0.082	-0.033	40.019	0.001	0.001	0.000	0.000	0.000	0.000
198	A	196	ILE	0	-0.024	-0.001	35.816	0.002	0.002	0.000	0.000	0.000	0.000
199	A	197	PRO	0	0.050	0.029	37.586	-0.002	-0.002	0.000	0.000	0.000	0.000
200	A	198	THR	0	-0.020	-0.016	32.964	-0.002	-0.002	0.000	0.000	0.000	0.000
201	A	199	GLU	-1	-0.823	-0.906	32.496	-0.053	-0.053	0.000	0.000	0.000	0.000
202	A	200	LEU	0	0.014	-0.001	34.273	0.003	0.003	0.000	0.000	0.000	0.000
203	A	201	LYS	1	0.835	0.914	34.620	0.044	0.044	0.000	0.000	0.000	0.000
204	A	202	GLY	0	0.043	0.032	37.177	0.001	0.001	0.000	0.000	0.000	0.000
205	A	203	ALA	0	-0.017	-0.004	39.070	0.000	0.000	0.000	0.000	0.000	0.000
206	A	204	LYS	1	0.886	0.934	39.608	0.016	0.016	0.000	0.000	0.000	0.000
207	A	205	GLY	0	0.002	0.010	38.682	-0.001	-0.001	0.000	0.000	0.000	0.000
208	A	206	GLU	-1	-0.854	-0.927	34.560	-0.027	-0.027	0.000	0.000	0.000	0.000
209	A	207	GLN	0	-0.023	-0.025	27.839	-0.002	-0.002	0.000	0.000	0.000	0.000
210	A	208	LEU	0	-0.010	-0.007	32.418	0.002	0.002	0.000	0.000	0.000	0.000
211	A	209	GLU	-1	-0.794	-0.866	27.501	-0.056	-0.056	0.000	0.000	0.000	0.000
212	A	210	ASN	0	-0.016	-0.004	28.183	0.005	0.005	0.000	0.000	0.000	0.000
213	A	211	PRO	0	-0.002	-0.017	30.711	0.001	0.001	0.000	0.000	0.000	0.000
214	A	212	ARG	1	0.807	0.908	30.511	0.055	0.055	0.000	0.000	0.000	0.000
215	A	213	LEU	0	0.018	0.016	27.303	-0.001	-0.001	0.000	0.000	0.000	0.000
216	A	214	THR	0	-0.034	-0.031	24.500	-0.005	-0.005	0.000	0.000	0.000	0.000
217	A	215	LEU	0	0.013	-0.005	19.403	0.001	0.001	0.000	0.000	0.000	0.000
218	A	216	GLY	0	0.056	0.017	20.375	-0.005	-0.005	0.000	0.000	0.000	0.000
219	A	217	ASP	-1	-0.800	-0.868	21.423	-0.053	-0.053	0.000	0.000	0.000	0.000
220	A	218	LEU	0	0.009	0.004	19.497	0.008	0.008	0.000	0.000	0.000	0.000
221	A	219	GLY	0	0.035	0.033	18.728	0.002	0.002	0.000	0.000	0.000	0.000
222	A	220	ARG	1	0.786	0.869	19.551	0.060	0.060	0.000	0.000	0.000	0.000
223	A	221	LEU	0	-0.037	-0.028	23.004	0.009	0.009	0.000	0.000	0.000	0.000
224	A	222	ARG	1	0.782	0.870	16.046	0.128	0.128	0.000	0.000	0.000	0.000
225	A	223	GLU	-1	-0.905	-0.937	19.887	-0.013	-0.013	0.000	0.000	0.000	0.000
226	A	224	LEU	0	-0.039	-0.028	21.446	0.009	0.009	0.000	0.000	0.000	0.000
227	A	225	LEU	0	-0.034	0.004	22.671	0.006	0.006	0.000	0.000	0.000	0.000
228	A	226	PRO	0	0.017	0.019	23.597	0.006	0.006	0.000	0.000	0.000	0.000
229	A	227	GLU	-1	-0.803	-0.917	19.093	0.025	0.025	0.000	0.000	0.000	0.000
230	A	228	GLU	-1	-0.909	-0.946	20.452	-0.005	-0.005	0.000	0.000	0.000	0.000
231	A	229	ASN	0	-0.080	-0.077	22.103	-0.014	-0.014	0.000	0.000	0.000	0.000
232	A	230	LYS	1	0.812	0.926	18.172	-0.009	-0.009	0.000	0.000	0.000	0.000
233	A	231	HIS	0	-0.012	-0.001	16.787	-0.026	-0.026	0.000	0.000	0.000	0.000
234	A	232	LEU	0	-0.023	-0.008	17.741	-0.022	-0.022	0.000	0.000	0.000	0.000
235	A	233	ILE	0	-0.004	0.019	19.006	-0.008	-0.008	0.000	0.000	0.000	0.000
236	A	234	LYS	1	0.780	0.908	15.240	0.152	0.152	0.000	0.000	0.000	0.000
237	A	235	ASN	0	-0.043	-0.027	12.393	-0.003	-0.003	0.000	0.000	0.000	0.000
238	A	236	LEU	0	-0.004	-0.001	13.990	-0.029	-0.029	0.000	0.000	0.000	0.000
239	A	237	SER	0	-0.023	-0.018	13.710	-0.008	-0.008	0.000	0.000	0.000	0.000
240	A	238	VAL	0	-0.023	-0.026	16.080	0.007	0.007	0.000	0.000	0.000	0.000
241	A	239	VAL	0	0.001	0.010	17.233	0.000	0.000	0.000	0.000	0.000	0.000
242	A	240	VAL	0	0.003	0.012	19.998	0.013	0.013	0.000	0.000	0.000	0.000
243	A	241	THR	0	0.030	-0.002	23.060	-0.011	-0.011	0.000	0.000	0.000	0.000
244	A	242	ASN	0	-0.059	-0.051	25.507	0.015	0.015	0.000	0.000	0.000	0.000
245	A	243	GLN	0	0.051	0.009	27.155	0.001	0.001	0.000	0.000	0.000	0.000
246	A	244	THR	0	-0.052	-0.019	30.498	0.003	0.003	0.000	0.000	0.000	0.000
247	A	245	LYS	1	0.779	0.890	25.479	0.109	0.109	0.000	0.000	0.000	0.000
248	A	246	HIS	0	-0.050	-0.015	28.383	0.000	0.000	0.000	0.000	0.000	0.000
249	A	247	GLU	-1	-0.836	-0.918	23.303	-0.126	-0.126	0.000	0.000	0.000	0.000
250	A	248	LEU	0	-0.001	0.002	18.569	0.005	0.005	0.000	0.000	0.000	0.000
251	A	249	GLU	-1	-0.805	-0.869	20.812	-0.118	-0.118	0.000	0.000	0.000	0.000
252	A	250	ARG	1	0.878	0.914	11.475	0.388	0.388	0.000	0.000	0.000	0.000
253	A	251	TYR	0	-0.049	-0.052	18.608	0.011	0.011	0.000	0.000	0.000	0.000
254	A	252	SER	0	0.060	0.008	14.188	-0.007	-0.007	0.000	0.000	0.000	0.000
255	A	253	GLU	-1	-0.800	-0.898	15.663	-0.125	-0.125	0.000	0.000	0.000	0.000
256	A	254	ASP	-1	-0.844	-0.904	12.781	-0.235	-0.235	0.000	0.000	0.000	0.000
257	A	255	THR	0	-0.051	-0.026	14.685	0.013	0.013	0.000	0.000	0.000	0.000
258	A	256	THR	0	-0.027	-0.014	17.323	0.015	0.015	0.000	0.000	0.000	0.000
259	A	257	PRO	0	0.064	0.033	19.105	0.003	0.003	0.000	0.000	0.000	0.000
260	A	258	GLN	0	0.000	-0.003	21.037	0.007	0.007	0.000	0.000	0.000	0.000
261	A	259	GLN	0	-0.020	-0.011	23.166	0.005	0.005	0.000	0.000	0.000	0.000
262	A	260	SER	0	0.003	0.009	24.529	-0.002	-0.002	0.000	0.000	0.000	0.000
263	A	261	ILE	0	0.044	0.017	23.007	-0.005	-0.005	0.000	0.000	0.000	0.000
264	A	262	ALA	0	0.000	0.010	25.058	-0.005	-0.005	0.000	0.000	0.000	0.000
265	A	263	GLN	0	0.007	0.000	28.113	-0.003	-0.003	0.000	0.000	0.000	0.000
266	A	264	VAL	0	0.021	0.014	22.336	0.000	0.000	0.000	0.000	0.000	0.000
267	A	265	VAL	0	0.010	0.013	23.605	-0.005	-0.005	0.000	0.000	0.000	0.000
268	A	266	GLN	0	-0.031	-0.012	25.713	0.001	0.001	0.000	0.000	0.000	0.000
269	A	267	TRP	0	-0.015	-0.019	26.360	0.002	0.002	0.000	0.000	0.000	0.000
270	A	268	SER	0	0.026	-0.011	23.162	0.000	0.000	0.000	0.000	0.000	0.000
271	A	269	GLY	0	0.010	0.014	25.830	-0.004	-0.004	0.000	0.000	0.000	0.000
272	A	270	ALA	0	-0.029	0.010	28.718	0.006	0.006	0.000	0.000	0.000	0.000
273	A	271	HIS	0	0.041	0.002	30.243	0.004	0.004	0.000	0.000	0.000	0.000
274	A	272	PRO	0	0.026	0.003	31.713	0.005	0.005	0.000	0.000	0.000	0.000
275	A	273	VAL	0	-0.035	-0.012	34.892	0.004	0.004	0.000	0.000	0.000	0.000
276	A	274	LEU	0	-0.003	0.004	35.129	0.003	0.003	0.000	0.000	0.000	0.000
277	A	275	PHE	0	0.009	0.003	33.603	0.003	0.003	0.000	0.000	0.000	0.000
278	A	276	VAL	0	-0.051	-0.002	36.415	-0.001	-0.001	0.000	0.000	0.000	0.000
279	A	277	PRO	0	0.000	-0.005	33.887	-0.002	-0.002	0.000	0.000	0.000	0.000
280	A	278	GLY	0	0.017	0.010	32.117	0.003	0.003	0.000	0.000	0.000	0.000
281	A	279	ARG	1	0.849	0.907	32.763	0.056	0.056	0.000	0.000	0.000	0.000
282	A	280	ASN	0	0.020	0.007	27.530	0.007	0.007	0.000	0.000	0.000	0.000
283	A	281	ALA	0	0.033	0.012	30.605	0.004	0.004	0.000	0.000	0.000	0.000
284	A	282	LYS	1	0.871	0.946	26.195	0.096	0.096	0.000	0.000	0.000	0.000
285	A	283	GLY	0	-0.007	0.004	32.119	0.003	0.003	0.000	0.000	0.000	0.000
286	A	284	GLU	-1	-0.776	-0.858	28.291	-0.089	-0.089	0.000	0.000	0.000	0.000
287	A	285	TYR	0	-0.016	-0.030	31.920	0.001	0.001	0.000	0.000	0.000	0.000
288	A	286	ILE	0	-0.033	-0.022	27.401	-0.004	-0.004	0.000	0.000	0.000	0.000
289	A	287	ALA	0	0.010	0.015	28.514	0.007	0.007	0.000	0.000	0.000	0.000
290	A	288	ASP	-1	-0.770	-0.854	27.062	-0.120	-0.120	0.000	0.000	0.000	0.000
291	A	289	GLY	0	0.048	0.020	23.375	-0.001	-0.001	0.000	0.000	0.000	0.000
292	A	290	GLY	0	-0.061	-0.020	23.136	-0.010	-0.010	0.000	0.000	0.000	0.000
293	A	291	ILE	0	-0.089	-0.042	24.605	0.004	0.004	0.000	0.000	0.000	0.000
294	A	292	LEU	0	-0.041	-0.005	25.344	0.006	0.006	0.000	0.000	0.000	0.000
295	A	293	ASP	-1	-0.829	-0.904	21.578	-0.163	-0.163	0.000	0.000	0.000	0.000
296	A	294	ASN	0	-0.101	-0.059	19.086	0.000	0.000	0.000	0.000	0.000	0.000
297	A	295	MET	0	-0.017	0.002	15.981	0.005	0.005	0.000	0.000	0.000	0.000
298	A	296	PRO	0	0.002	0.020	13.793	-0.014	-0.014	0.000	0.000	0.000	0.000
299	A	297	GLU	-1	-0.915	-0.965	8.573	-0.584	-0.584	0.000	0.000	0.000	0.000
300	A	298	ILE	0	-0.039	-0.017	7.503	0.033	0.033	0.000	0.000	0.000	0.000
301	A	299	GLU	-1	-0.870	-0.945	6.892	-0.673	-0.673	0.000	0.000	0.000	0.000
302	A	300	GLY	0	0.012	0.001	3.935	-0.340	-0.162	0.002	-0.096	-0.085	0.000
303	A	301	LEU	0	-0.035	0.002	2.068	0.026	-2.405	10.314	-5.296	-2.587	-0.025
304	A	302	ASP	-1	-0.758	-0.872	2.115	-7.715	-6.942	4.314	-2.505	-2.582	-0.035
305	A	303	ARG	1	0.871	0.935	4.307	0.685	0.705	-0.001	-0.014	-0.006	0.000
306	A	304	GLU	-1	-0.811	-0.912	7.471	-0.355	-0.355	0.000	0.000	0.000	0.000
307	A	305	GLU	-1	-0.836	-0.911	3.864	-2.527	-2.174	0.000	-0.118	-0.234	-0.001
308	A	306	VAL	0	-0.028	-0.025	7.428	0.101	0.101	0.000	0.000	0.000	0.000
309	A	307	LEU	0	-0.026	0.006	10.152	0.045	0.045	0.000	0.000	0.000	0.000
310	A	308	CYS	0	-0.014	-0.009	12.975	-0.010	-0.010	0.000	0.000	0.000	0.000
311	A	309	VAL	0	0.030	0.014	15.650	0.022	0.022	0.000	0.000	0.000	0.000
312	A	310	LYS	1	0.878	0.921	19.339	0.148	0.148	0.000	0.000	0.000	0.000
313	A	311	ALA	0	-0.010	-0.003	21.629	0.008	0.008	0.000	0.000	0.000	0.000
314	A	312	GLU	-1	-0.841	-0.925	25.290	-0.124	-0.124	0.000	0.000	0.000	0.000
315	A	313	ALA	0	0.023	0.026	28.123	0.004	0.004	0.000	0.000	0.000	0.000
316	A	314	GLY	0	0.000	0.003	31.902	-0.001	-0.001	0.000	0.000	0.000	0.000
317	A	315	THR	0	-0.048	-0.057	32.698	-0.001	-0.001	0.000	0.000	0.000	0.000
318	A	316	ALA	0	0.009	0.023	30.239	0.002	0.002	0.000	0.000	0.000	0.000
319	A	317	PHE	0	0.010	0.013	25.145	-0.001	-0.001	0.000	0.000	0.000	0.000
320	A	318	GLU	-1	-0.812	-0.879	28.988	-0.071	-0.071	0.000	0.000	0.000	0.000
321	A	319	ASP	-1	-0.805	-0.895	28.553	-0.079	-0.079	0.000	0.000	0.000	0.000
322	A	320	ARG	1	0.932	0.946	20.745	0.130	0.130	0.000	0.000	0.000	0.000
323	A	321	VAL	0	0.025	0.006	27.270	0.003	0.003	0.000	0.000	0.000	0.000
324	A	322	ASN	0	-0.106	-0.078	29.662	0.008	0.008	0.000	0.000	0.000	0.000
325	A	323	LYS	1	0.936	0.985	25.700	0.094	0.094	0.000	0.000	0.000	0.000
326	A	324	ALA	0	-0.027	-0.004	27.560	0.001	0.001	0.000	0.000	0.000	0.000
327	A	325	LYS	1	0.960	0.968	29.204	0.052	0.052	0.000	0.000	0.000	0.000
328	A	326	GLN	0	-0.025	-0.017	32.529	0.005	0.005	0.000	0.000	0.000	0.000
329	A	327	SER	0	-0.004	0.000	29.759	0.001	0.001	0.000	0.000	0.000	0.000
330	A	328	ALA	0	0.038	0.021	31.310	0.003	0.003	0.000	0.000	0.000	0.000
331	A	329	MET	0	-0.069	-0.035	32.553	0.003	0.003	0.000	0.000	0.000	0.000
332	A	330	GLU	-1	-0.864	-0.913	33.132	-0.048	-0.048	0.000	0.000	0.000	0.000
333	A	331	ALA	0	0.040	0.017	32.169	0.003	0.003	0.000	0.000	0.000	0.000
334	A	332	ILE	0	-0.038	-0.028	34.296	0.004	0.004	0.000	0.000	0.000	0.000
335	A	333	SER	0	-0.018	-0.007	37.098	0.003	0.003	0.000	0.000	0.000	0.000
336	A	334	TRP	0	0.012	-0.002	35.524	0.004	0.004	0.000	0.000	0.000	0.000
337	A	335	PHE	0	-0.001	0.013	37.082	0.002	0.002	0.000	0.000	0.000	0.000
338	A	336	LYS	1	0.879	0.929	38.820	0.022	0.022	0.000	0.000	0.000	0.000
339	A	337	ALA	0	0.016	0.021	41.361	0.001	0.001	0.000	0.000	0.000	0.000
340	A	338	ARG	1	0.761	0.856	40.151	0.014	0.014	0.000	0.000	0.000	0.000
341	A	339	MET	0	-0.028	-0.014	41.889	0.002	0.002	0.000	0.000	0.000	0.000
342	A	340	ASP	-1	-0.934	-0.974	44.352	-0.015	-0.015	0.000	0.000	0.000	0.000
343	A	341	SER	0	-0.071	-0.026	45.196	0.000	0.000	0.000	0.000	0.000	0.000
344	A	342	LEU	0	0.035	-0.003	44.901	0.001	0.001	0.000	0.000	0.000	0.000
345	A	343	VAL	0	-0.006	0.026	48.302	0.001	0.001	0.000	0.000	0.000	0.000
346	A	344	GLU	-1	-0.883	-0.957	50.139	-0.012	-0.012	0.000	0.000	0.000	0.000
347	A	345	ALA	0	-0.051	-0.017	46.524	0.000	0.000	0.000	0.000	0.000	0.000
348	A	346	THR	0	-0.041	-0.035	47.958	0.001	0.001	0.000	0.000	0.000	0.000
349	A	347	ILE	0	-0.001	0.013	50.286	0.001	0.001	0.000	0.000	0.000	0.000
350	A	348	GLY	0	0.002	-0.007	54.022	0.000	0.000	0.000	0.000	0.000	0.000
351	A	349	GLY	0	0.021	0.011	54.311	0.000	0.000	0.000	0.000	0.000	0.000
352	A	350	LYS	1	0.874	0.928	53.599	0.012	0.012	0.000	0.000	0.000	0.000
353	A	351	TRP	0	0.051	0.024	45.690	0.000	0.000	0.000	0.000	0.000	0.000
354	A	352	LEU	0	0.017	-0.004	45.878	0.001	0.001	0.000	0.000	0.000	0.000
355	A	353	HIS	0	-0.053	-0.001	40.809	0.000	0.000	0.000	0.000	0.000	0.000
356	A	354	ALA	0	0.032	0.029	39.679	-0.001	-0.001	0.000	0.000	0.000	0.000
357	A	355	THR	0	0.019	-0.003	35.419	0.001	0.001	0.000	0.000	0.000	0.000
358	A	356	SER	0	0.101	0.054	31.576	-0.002	-0.002	0.000	0.000	0.000	0.000
359	A	357	SER	0	-0.014	-0.034	32.069	-0.003	-0.003	0.000	0.000	0.000	0.000
360	A	358	VAL	0	-0.121	-0.054	32.919	-0.004	-0.004	0.000	0.000	0.000	0.000
361	A	359	LEU	0	0.014	-0.005	31.028	-0.001	-0.001	0.000	0.000	0.000	0.000
362	A	360	ASN	0	0.009	0.025	28.381	0.000	0.000	0.000	0.000	0.000	0.000
363	A	361	ARG	1	0.769	0.890	26.391	0.058	0.058	0.000	0.000	0.000	0.000
364	A	362	GLU	-1	-0.780	-0.882	26.723	-0.042	-0.042	0.000	0.000	0.000	0.000
365	A	363	LYS	1	0.859	0.919	19.865	0.122	0.122	0.000	0.000	0.000	0.000
366	A	364	VAL	0	0.077	0.036	23.288	0.004	0.004	0.000	0.000	0.000	0.000
367	A	365	TYR	0	0.035	0.019	18.424	0.006	0.006	0.000	0.000	0.000	0.000
368	A	366	TYR	0	-0.045	-0.025	14.286	-0.020	-0.020	0.000	0.000	0.000	0.000
369	A	367	ASN	0	-0.043	-0.031	15.404	-0.001	-0.001	0.000	0.000	0.000	0.000
370	A	368	ILE	0	0.030	0.042	11.894	0.008	0.008	0.000	0.000	0.000	0.000
371	A	369	ASP	-1	-0.803	-0.882	14.572	-0.222	-0.222	0.000	0.000	0.000	0.000
372	A	370	ASN	0	0.004	-0.004	11.117	0.072	0.072	0.000	0.000	0.000	0.000
373	A	371	MET	0	-0.020	0.004	15.110	-0.011	-0.011	0.000	0.000	0.000	0.000
374	A	372	ILE	0	-0.009	-0.003	17.551	0.024	0.024	0.000	0.000	0.000	0.000
375	A	373	TYR	0	0.024	0.021	20.380	-0.004	-0.004	0.000	0.000	0.000	0.000
376	A	374	ILE	0	-0.004	-0.002	23.402	0.008	0.008	0.000	0.000	0.000	0.000
377	A	375	ASN	0	-0.013	-0.001	26.336	-0.003	-0.003	0.000	0.000	0.000	0.000
378	A	376	THR	0	-0.038	-0.051	28.874	0.003	0.003	0.000	0.000	0.000	0.000
379	A	377	GLY	0	0.004	0.006	31.402	0.004	0.004	0.000	0.000	0.000	0.000
380	A	378	GLU	-1	-0.873	-0.927	34.844	-0.052	-0.052	0.000	0.000	0.000	0.000
381	A	379	VAL	0	-0.052	-0.009	33.192	0.001	0.001	0.000	0.000	0.000	0.000
382	A	380	THR	0	0.035	0.010	33.248	-0.005	-0.005	0.000	0.000	0.000	0.000
383	A	381	THR	0	-0.026	-0.021	31.026	0.000	0.000	0.000	0.000	0.000	0.000
384	A	382	THR	0	-0.002	-0.004	33.102	-0.001	-0.001	0.000	0.000	0.000	0.000
385	A	383	ASN	0	0.029	0.003	34.083	0.004	0.004	0.000	0.000	0.000	0.000
386	A	384	THR	0	-0.010	-0.014	37.626	0.001	0.001	0.000	0.000	0.000	0.000
387	A	385	SER	0	0.025	0.016	39.480	0.003	0.003	0.000	0.000	0.000	0.000
388	A	386	PRO	0	-0.006	0.022	38.902	-0.002	-0.002	0.000	0.000	0.000	0.000
389	A	387	THR	0	-0.009	-0.042	39.960	0.003	0.003	0.000	0.000	0.000	0.000
390	A	388	PRO	0	-0.019	-0.019	40.078	-0.002	-0.002	0.000	0.000	0.000	0.000
391	A	389	GLU	-1	-0.822	-0.890	40.252	-0.045	-0.045	0.000	0.000	0.000	0.000
392	A	390	GLN	0	0.002	-0.006	37.819	-0.003	-0.003	0.000	0.000	0.000	0.000
393	A	391	ARG	1	0.994	1.016	35.104	0.051	0.051	0.000	0.000	0.000	0.000
394	A	392	ALA	0	0.015	0.001	34.628	-0.004	-0.004	0.000	0.000	0.000	0.000
395	A	393	ARG	1	0.846	0.909	35.119	0.050	0.050	0.000	0.000	0.000	0.000
396	A	394	ALA	0	0.066	0.030	31.658	-0.003	-0.003	0.000	0.000	0.000	0.000
397	A	395	VAL	0	-0.044	-0.022	30.465	-0.006	-0.006	0.000	0.000	0.000	0.000
398	A	396	LYS	1	0.915	0.961	29.864	0.062	0.062	0.000	0.000	0.000	0.000
399	A	397	ASN	0	0.033	0.037	30.171	-0.005	-0.005	0.000	0.000	0.000	0.000
400	A	398	GLY	0	0.047	0.006	26.893	-0.005	-0.005	0.000	0.000	0.000	0.000
401	A	399	TYR	0	-0.133	-0.099	25.762	-0.008	-0.008	0.000	0.000	0.000	0.000
402	A	400	ASP	-1	-0.859	-0.938	26.423	-0.075	-0.075	0.000	0.000	0.000	0.000
403	A	401	GLN	0	-0.027	-0.019	24.593	0.002	0.002	0.000	0.000	0.000	0.000
404	A	402	THR	0	-0.029	-0.016	20.679	-0.012	-0.012	0.000	0.000	0.000	0.000
405	A	403	MET	0	-0.026	-0.001	22.022	-0.009	-0.009	0.000	0.000	0.000	0.000
406	A	404	GLN	0	0.017	-0.005	23.930	-0.001	-0.001	0.000	0.000	0.000	0.000
407	A	405	LEU	0	-0.042	-0.010	17.315	0.002	0.002	0.000	0.000	0.000	0.000
408	A	406	LEU	0	-0.020	-0.015	18.245	-0.008	-0.008	0.000	0.000	0.000	0.000
409	A	407	ASP	-1	-0.848	-0.900	20.126	-0.079	-0.079	0.000	0.000	0.000	0.000
410	A	408	SER	0	-0.182	-0.087	20.478	0.004	0.004	0.000	0.000	0.000	0.000
411	A	409	HIS	0	-0.015	-0.023	15.786	0.000	0.000	0.000	0.000	0.000	0.000
412	A	410	LYS	1	0.943	0.990	18.290	0.035	0.035	0.000	0.000	0.000	0.000
413	A	411	GLN	0	0.032	0.025	20.137	0.011	0.011	0.000	0.000	0.000	0.000
414	A	412	THR	0	-0.008	-0.026	21.798	0.004	0.004	0.000	0.000	0.000	0.000
415	A	413	PHE	0	0.031	0.017	21.283	-0.001	-0.001	0.000	0.000	0.000	0.000
416	A	414	ASP	-1	-0.819	-0.915	25.883	0.009	0.009	0.000	0.000	0.000	0.000
417	A	415	HIS	0	0.071	0.042	28.322	0.004	0.004	0.000	0.000	0.000	0.000
418	A	416	PRO	0	0.021	0.011	24.383	-0.004	-0.004	0.000	0.000	0.000	0.000
419	A	417	LEU	0	0.015	0.005	23.718	0.003	0.003	0.000	0.000	0.000	0.000
420	A	418	MET	0	-0.012	0.012	24.546	0.000	0.000	0.000	0.000	0.000	0.000
421	A	419	ALA	0	-0.004	0.002	20.959	-0.004	-0.004	0.000	0.000	0.000	0.000
422	A	420	ILE	0	0.003	-0.010	19.788	-0.005	-0.005	0.000	0.000	0.000	0.000
423	A	421	LEU	0	0.021	0.019	20.315	0.002	0.002	0.000	0.000	0.000	0.000
424	A	422	TYR	0	-0.044	0.004	20.779	-0.010	-0.010	0.000	0.000	0.000	0.000
425	A	423	ILE	0	-0.055	-0.028	15.107	-0.015	-0.015	0.000	0.000	0.000	0.000
426	A	424	GLY	0	0.043	0.031	16.753	-0.011	-0.011	0.000	0.000	0.000	0.000
427	A	425	HIS	0	0.031	-0.011	16.765	0.007	0.007	0.000	0.000	0.000	0.000
428	A	426	ASP	-1	-0.864	-0.918	14.780	0.115	0.115	0.000	0.000	0.000	0.000
429	A	427	LYS	1	0.863	0.919	10.928	0.222	0.222	0.000	0.000	0.000	0.000
430	A	428	LEU	0	0.038	0.027	12.429	0.005	0.005	0.000	0.000	0.000	0.000
431	A	429	LYS	1	0.893	0.955	11.082	-0.186	-0.186	0.000	0.000	0.000	0.000
432	A	430	ASP	-1	-0.903	-0.939	7.247	0.640	0.640	0.000	0.000	0.000	0.000
433	A	431	ALA	0	0.012	0.004	8.894	-0.093	-0.093	0.000	0.000	0.000	0.000
434	A	432	LEU	0	-0.044	-0.014	10.241	0.096	0.096	0.000	0.000	0.000	0.000
435	A	433	ILE	0	-0.028	-0.019	12.300	-0.057	-0.057	0.000	0.000	0.000	0.000
436	A	434	ASP	-1	-0.783	-0.875	16.011	0.095	0.095	0.000	0.000	0.000	0.000
437	A	435	GLU	-1	-0.904	-0.958	18.697	0.131	0.131	0.000	0.000	0.000	0.000
438	A	436	LYS	1	0.918	0.952	21.603	-0.047	-0.047	0.000	0.000	0.000	0.000
439	A	437	SER	0	-0.027	-0.043	20.639	-0.012	-0.012	0.000	0.000	0.000	0.000
440	A	438	GLU	-1	-0.916	-0.961	18.421	0.200	0.200	0.000	0.000	0.000	0.000
441	A	439	LYS	1	0.908	0.980	21.864	-0.065	-0.065	0.000	0.000	0.000	0.000
442	A	440	GLU	-1	-0.744	-0.843	25.464	0.061	0.061	0.000	0.000	0.000	0.000
443	A	441	ILE	0	-0.010	0.005	19.183	-0.005	-0.005	0.000	0.000	0.000	0.000
444	A	442	PHE	0	0.023	0.001	17.681	0.000	0.000	0.000	0.000	0.000	0.000
445	A	443	GLU	-1	-0.944	-0.957	22.962	0.067	0.067	0.000	0.000	0.000	0.000
446	A	444	ALA	0	0.006	-0.009	24.405	-0.004	-0.004	0.000	0.000	0.000	0.000
447	A	445	SER	0	-0.055	-0.034	21.034	0.000	0.000	0.000	0.000	0.000	0.000
448	A	446	ALA	0	0.012	0.016	22.949	0.001	0.001	0.000	0.000	0.000	0.000
449	A	447	HIS	0	0.038	0.014	25.740	-0.001	-0.001	0.000	0.000	0.000	0.000
450	A	448	ALA	0	0.005	0.001	22.971	-0.005	-0.005	0.000	0.000	0.000	0.000
451	A	449	GLN	0	-0.057	-0.028	21.212	-0.011	-0.011	0.000	0.000	0.000	0.000
452	A	450	ALA	0	-0.004	0.006	24.463	-0.004	-0.004	0.000	0.000	0.000	0.000
453	A	451	ILE	0	0.027	0.006	26.962	-0.005	-0.005	0.000	0.000	0.000	0.000
454	A	452	LEU	0	-0.005	0.009	21.122	-0.005	-0.005	0.000	0.000	0.000	0.000
455	A	453	HIS	0	0.009	0.003	25.321	-0.002	-0.002	0.000	0.000	0.000	0.000
456	A	454	LEU	0	0.002	-0.001	27.278	-0.004	-0.004	0.000	0.000	0.000	0.000
457	A	455	GLN	0	-0.078	-0.045	25.439	0.000	0.000	0.000	0.000	0.000	0.000
458	A	456	GLU	-1	-0.912	-0.973	22.649	0.040	0.040	0.000	0.000	0.000	0.000
459	A	457	GLN	0	-0.027	-0.015	27.359	0.000	0.000	0.000	0.000	0.000	0.000
460	A	458	ILE	0	0.014	0.018	30.886	-0.003	-0.003	0.000	0.000	0.000	0.000
461	A	459	VAL	0	-0.028	-0.018	27.659	-0.003	-0.003	0.000	0.000	0.000	0.000
462	A	460	LYS	1	0.848	0.918	29.052	-0.035	-0.035	0.000	0.000	0.000	0.000
463	A	461	GLU	-1	-0.756	-0.862	31.192	0.017	0.017	0.000	0.000	0.000	0.000
464	A	462	MET	0	-0.027	0.010	32.730	-0.002	-0.002	0.000	0.000	0.000	0.000
465	A	463	ASN	0	-0.045	-0.020	29.611	-0.005	-0.005	0.000	0.000	0.000	0.000
466	A	464	ASP	-1	-0.973	-0.965	34.007	0.008	0.008	0.000	0.000	0.000	0.000
467	A	465	GLY	0	-0.087	-0.057	36.614	0.000	0.000	0.000	0.000	0.000	0.000
468	A	466	ASP	-1	-0.875	-0.918	38.104	0.009	0.009	0.000	0.000	0.000	0.000
469	A	467	TYR	0	-0.008	-0.034	37.124	0.000	0.000	0.000	0.000	0.000	0.000
470	A	468	SER	0	-0.095	-0.064	40.000	0.000	0.000	0.000	0.000	0.000	0.000
471	A	469	SER	0	0.040	0.025	38.488	0.001	0.001	0.000	0.000	0.000	0.000
472	A	470	VAL	0	-0.017	-0.001	36.146	0.001	0.001	0.000	0.000	0.000	0.000
473	A	471	GLN	0	-0.068	-0.027	37.252	0.000	0.000	0.000	0.000	0.000	0.000
474	A	472	ASN	0	0.030	0.012	38.751	0.001	0.001	0.000	0.000	0.000	0.000
475	A	473	TYR	0	-0.049	-0.060	34.151	0.002	0.002	0.000	0.000	0.000	0.000
476	A	474	LEU	0	-0.031	-0.015	33.478	0.001	0.001	0.000	0.000	0.000	0.000
477	A	475	ASP	-1	-0.847	-0.940	35.775	0.009	0.009	0.000	0.000	0.000	0.000
478	A	476	GLN	0	0.008	0.006	35.503	0.000	0.000	0.000	0.000	0.000	0.000
479	A	477	ILE	0	-0.011	0.004	30.434	0.002	0.002	0.000	0.000	0.000	0.000
480	A	478	GLU	-1	-0.794	-0.886	33.264	0.008	0.008	0.000	0.000	0.000	0.000
481	A	479	ASP	-1	-0.910	-0.951	35.514	0.023	0.023	0.000	0.000	0.000	0.000
482	A	480	ILE	0	0.009	0.000	30.767	0.002	0.002	0.000	0.000	0.000	0.000
483	A	481	LEU	0	-0.064	-0.037	29.671	0.002	0.002	0.000	0.000	0.000	0.000
484	A	482	THR	0	-0.043	-0.036	33.151	-0.001	-0.001	0.000	0.000	0.000	0.000
485	A	483	VAL	0	-0.015	-0.012	36.725	0.001	0.001	0.000	0.000	0.000	0.000
486	A	484	ASP	-1	-0.908	-0.955	32.750	0.041	0.041	0.000	0.000	0.000	0.000
487	A	485	ALA	0	-0.087	-0.043	30.895	0.003	0.003	0.000	0.000	0.000	0.000
488	A	486	LYS	1	0.890	0.964	32.475	-0.035	-0.035	0.000	0.000	0.000	0.000
489	A	487	MET	0	-0.031	-0.009	30.397	-0.001	-0.001	0.000	0.000	0.000	0.000
490	A	488	ASP	-1	-0.855	-0.922	34.674	0.008	0.008	0.000	0.000	0.000	0.000
491	A	489	ASP	-1	-0.865	-0.937	36.489	0.007	0.007	0.000	0.000	0.000	0.000
492	A	490	ILE	0	-0.015	-0.014	35.322	-0.001	-0.001	0.000	0.000	0.000	0.000
493	A	491	GLN	0	-0.040	-0.039	32.294	0.000	0.000	0.000	0.000	0.000	0.000
494	A	492	LYS	1	0.914	0.965	32.454	-0.008	-0.008	0.000	0.000	0.000	0.000
495	A	493	GLU	-1	-0.941	-0.969	33.654	-0.004	-0.004	0.000	0.000	0.000	0.000
496	A	494	LYS	1	0.795	0.897	30.802	0.010	0.010	0.000	0.000	0.000	0.000
497	A	495	ALA	0	0.057	0.014	29.039	-0.003	-0.003	0.000	0.000	0.000	0.000
498	A	496	PHE	0	0.042	0.016	29.646	-0.001	-0.001	0.000	0.000	0.000	0.000
499	A	497	ALA	0	0.004	0.010	31.925	-0.001	-0.001	0.000	0.000	0.000	0.000
500	A	498	LEU	0	-0.025	-0.009	24.236	-0.003	-0.003	0.000	0.000	0.000	0.000
501	A	499	CYS	0	-0.038	-0.019	27.599	-0.001	-0.001	0.000	0.000	0.000	0.000
502	A	500	ILE	0	0.014	0.011	28.635	-0.001	-0.001	0.000	0.000	0.000	0.000
503	A	501	LYS	1	0.824	0.890	28.432	0.028	0.028	0.000	0.000	0.000	0.000
504	A	502	GLN	0	-0.041	-0.040	22.936	0.002	0.002	0.000	0.000	0.000	0.000
505	A	503	VAL	0	0.003	0.018	26.238	-0.001	-0.001	0.000	0.000	0.000	0.000
506	A	504	ASN	0	0.026	0.013	28.618	0.001	0.001	0.000	0.000	0.000	0.000
507	A	505	PHE	0	-0.004	-0.010	21.620	-0.003	-0.003	0.000	0.000	0.000	0.000
508	A	506	LEU	0	-0.002	0.009	22.191	-0.003	-0.003	0.000	0.000	0.000	0.000
509	A	507	SER	0	-0.028	-0.007	25.883	0.001	0.001	0.000	0.000	0.000	0.000
510	A	508	GLU	-1	-0.957	-0.990	27.474	-0.029	-0.029	0.000	0.000	0.000	0.000
511	A	509	GLY	0	-0.015	-0.002	29.655	0.000	0.000	0.000	0.000	0.000	0.000
512	A	510	LYS	1	0.870	0.939	31.189	0.019	0.019	0.000	0.000	0.000	0.000
513	A	511	LEU	0	0.037	0.018	32.754	0.002	0.002	0.000	0.000	0.000	0.000
514	A	512	GLU	-1	-0.778	-0.893	34.524	-0.024	-0.024	0.000	0.000	0.000	0.000
515	A	513	THR	0	-0.036	-0.013	36.384	0.000	0.000	0.000	0.000	0.000	0.000
516	A	514	TYR	0	0.004	0.009	38.148	0.001	0.001	0.000	0.000	0.000	0.000
517	A	515	LEU	0	-0.001	-0.004	36.519	0.001	0.001	0.000	0.000	0.000	0.000
518	A	516	ASN	0	0.001	-0.010	40.044	0.000	0.000	0.000	0.000	0.000	0.000
519	A	517	LYS	1	0.815	0.908	42.387	0.005	0.005	0.000	0.000	0.000	0.000
520	A	518	VAL	0	-0.001	-0.005	43.121	0.001	0.001	0.000	0.000	0.000	0.000
521	A	519	GLU	-1	-0.735	-0.822	44.540	-0.009	-0.009	0.000	0.000	0.000	0.000
522	A	520	ALA	0	-0.007	-0.007	46.269	0.000	0.000	0.000	0.000	0.000	0.000
523	A	521	GLU	-1	-0.846	-0.919	47.974	-0.004	-0.004	0.000	0.000	0.000	0.000
524	A	522	ALA	0	0.009	0.006	49.043	0.000	0.000	0.000	0.000	0.000	0.000
525	A	523	LYS	1	0.856	0.931	50.455	0.010	0.010	0.000	0.000	0.000	0.000
526	A	524	ALA	0	-0.098	-0.044	52.240	0.000	0.000	0.000	0.000	0.000	0.000
527	A	525	ALA	0	-0.046	-0.013	53.933	0.000	0.000	0.000	0.000	0.000	0.000
528	A	526	ALA	0	-0.069	-0.027	55.363	0.001	0.001	0.000	0.000	0.000	0.000
529	A	527	GLU	-1	-0.975	-0.979	52.271	0.000	0.000	0.000	0.000	0.000	0.000
530	A	528	PRO	0	-0.016	-0.018	50.588	-0.001	-0.001	0.000	0.000	0.000	0.000
531	A	529	SER	0	0.070	0.021	46.346	0.001	0.001	0.000	0.000	0.000	0.000
532	A	530	TRP	0	0.030	0.016	39.460	-0.001	-0.001	0.000	0.000	0.000	0.000
533	A	531	ALA	0	0.032	0.005	41.708	0.000	0.000	0.000	0.000	0.000	0.000
534	A	532	THR	0	0.007	-0.013	41.526	-0.001	-0.001	0.000	0.000	0.000	0.000
535	A	533	LYS	1	0.828	0.925	39.590	-0.006	-0.006	0.000	0.000	0.000	0.000
536	A	534	ILE	0	0.024	0.001	36.324	-0.001	-0.001	0.000	0.000	0.000	0.000
537	A	535	LEU	0	0.033	0.021	37.102	-0.002	-0.002	0.000	0.000	0.000	0.000
538	A	536	ASN	0	-0.002	-0.007	38.077	-0.003	-0.003	0.000	0.000	0.000	0.000
539	A	537	LEU	0	-0.015	-0.004	35.185	-0.002	-0.002	0.000	0.000	0.000	0.000
540	A	538	LEU	0	-0.023	0.001	32.683	-0.002	-0.002	0.000	0.000	0.000	0.000
541	A	539	TRP	0	0.000	-0.014	33.455	-0.004	-0.004	0.000	0.000	0.000	0.000
542	A	540	ALA	0	-0.002	0.021	33.727	-0.002	-0.002	0.000	0.000	0.000	0.000
543	A	541	PRO	0	0.003	0.004	33.168	-0.002	-0.002	0.000	0.000	0.000	0.000
544	A	542	ILE	0	0.031	0.019	25.995	0.003	0.003	0.000	0.000	0.000	0.000
545	A	543	GLU	-1	-0.854	-0.949	28.638	-0.045	-0.045	0.000	0.000	0.000	0.000
546	A	544	TRP	0	-0.035	-0.027	29.814	0.001	0.001	0.000	0.000	0.000	0.000
547	A	545	VAL	0	-0.022	-0.003	27.901	0.003	0.003	0.000	0.000	0.000	0.000
548	A	546	VAL	0	0.006	0.006	24.654	0.004	0.004	0.000	0.000	0.000	0.000
549	A	547	SER	0	-0.094	-0.025	27.521	0.002	0.002	0.000	0.000	0.000	0.000
550	A	548	LEU	0	0.000	-0.011	28.155	0.003	0.003	0.000	0.000	0.000	0.000
551	A	549	PHE	0	-0.087	-0.050	31.741	0.002	0.002	0.000	0.000	0.000	0.000
552	A	550	LYS	1	0.881	0.944	34.635	-0.004	-0.004	0.000	0.000	0.000	0.000
553	A	551	GLY	0	0.087	0.041	37.074	0.001	0.001	0.000	0.000	0.000	0.000
554	A	552	PRO	0	0.051	0.038	37.731	-0.001	-0.001	0.000	0.000	0.000	0.000
555	A	553	ALA	0	0.026	0.009	36.758	-0.001	-0.001	0.000	0.000	0.000	0.000
556	A	554	GLN	0	-0.029	-0.006	38.090	-0.001	-0.001	0.000	0.000	0.000	0.000
557	A	555	ASP	-1	-0.886	-0.957	41.531	-0.012	-0.012	0.000	0.000	0.000	0.000
558	A	556	PHE	0	-0.024	0.002	32.576	-0.001	-0.001	0.000	0.000	0.000	0.000
559	A	557	LYS	1	0.952	0.974	38.504	0.016	0.016	0.000	0.000	0.000	0.000
560	A	558	VAL	0	-0.024	-0.006	33.757	-0.003	-0.003	0.000	0.000	0.000	0.000

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Interactive mode: IFIE and PIEDA for fragment #1(A:-1:GLY)